# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 19:13:34 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QEY  QEY  'methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  72  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QEY
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QEY  C18  C   C     0   0.557   -4.5210  -2.5699   0.1168
 QEY  C17  C   CR16  0  -0.378   -1.9067  -0.5619  -0.1823
 QEY  C16  C   CR6   0   0.140   -2.7768  -0.1052   0.7998
 QEY  C15  C   CR16  0  -0.353   -2.3676  -0.2304   2.1228
 QEY  C22  C   CH3   0  -0.416  -10.2825   4.5380  -1.0164
 QEY  C23  C   CH2   0  -0.458   -0.2261  -3.3080  -1.1011
 QEY  C24  C   CH2   0  -0.452   -1.7073  -3.5412  -1.4263
 QEY  C11  C   CH1   0  -0.132    0.1344  -1.8303  -0.8889
 QEY  C34  C   CR6   0   0.640    7.8389   0.8021  -0.4037
 QEY  C33  C   CR6   0  -0.242    8.9827   1.5617  -0.2295
 QEY  CL1  CL  CL    0  -0.077   10.3037   1.3418  -1.3089
 QEY  C2   C   CR6   0   0.309   -4.9763  -0.2438  -0.3830
 QEY  C3   C   CR6   0   0.080   -4.0828   0.4673   0.4273
 QEY  C4   C   CR16  0  -0.305   -4.4598   1.7373   0.8440
 QEY  C5   C   CR16  0  -0.308   -5.6515   2.3260   0.4494
 QEY  C6   C   CR6   0   0.380   -6.5179   1.6243  -0.3881
 QEY  C7   C   CR16  0  -0.391   -6.1697   0.3300  -0.7819
 QEY  N8   N   NH1   0  -0.754   -4.6843  -1.5665  -0.7826
 QEY  N9   N   NH1   0  -0.774   -7.7340   2.1095  -0.8625
 QEY  C10  C   CR6   0   0.284   -0.7268  -1.1945   0.1798
 QEY  N12  N   NH1   0  -0.668    1.5431  -1.7273  -0.5949
 QEY  N13  N   N     0  -0.422   -0.3519  -1.3317   1.4456
 QEY  C14  C   CR16  0  -0.089   -1.1484  -0.8348   2.3850
 QEY  O20  O   O     0  -0.489   -7.9181   4.1504   0.1661
 QEY  O21  O   O2    0  -0.476   -9.5050   3.3597  -1.2146
 QEY  C25  C   CH2   0  -0.444   -2.5322  -4.0148  -0.2302
 QEY  C26  C   CH1   0  -0.366   -4.0592  -3.9044  -0.4384
 QEY  O27  O   O     0  -0.468   -4.6921  -2.3938   1.3099
 QEY  C28  C   CH3   0  -0.662   -4.8038  -5.0415   0.2519
 QEY  C29  C   C     0   0.560    2.1792  -0.5385  -0.5966
 QEY  O30  O   O     0  -0.512    1.6104   0.4979  -0.9416
 QEY  C31  C   CR16  0  -0.274    7.9592   2.6465   1.6477
 QEY  C32  C   CR16  0  -0.207    9.0439   2.4903   0.7983
 QEY  C35  C   CR6   0   0.112    6.7555   0.9475   0.4512
 QEY  C36  C   CR16  0  -0.255    6.8201   1.8741   1.4827
 QEY  N37  N   NR5   0  -0.441    5.6079   0.1605   0.2505
 QEY  C38  C   CR5   0   0.616    4.3820   0.5966  -0.1153
 QEY  C39  C   CR5   0  -0.336    3.5805  -0.5418  -0.1993
 QEY  C40  C   CR15  0  -0.064    4.4556  -1.6033   0.1328
 QEY  N41  N   N     0  -0.287    5.6639  -1.1903   0.3963
 QEY  H53  H   HCR6  0   0.262   -2.1484  -0.4361  -1.2297
 QEY  H52  H   HCR6  0   0.259   -2.9926   0.1083   2.9385
 QEY  H54  H   HCH3  0   0.253  -11.1818   4.4003  -1.6093
 QEY  H55  H   HCH3  0   0.239  -10.5582   4.6653   0.0300
 QEY  H56  H   HCH3  0   0.239   -9.7566   5.4275  -1.3621
 QEY  H57  H   HCH2  0   0.237    0.0544  -3.8783  -0.2094
 QEY  H58  H   HCH2  0   0.256    0.4007  -3.6785  -1.9150
 QEY  H59  H   HCH2  0   0.227   -2.1407  -2.6313  -1.8507
 QEY  H60  H   HCH2  0   0.248   -1.7896  -4.2920  -2.2152
 QEY  H49  H   HCH1  0   0.264   -0.0631  -1.3104  -1.8304
 QEY  H44  H   HCR6  0   0.262   -3.7898   2.3041   1.4783
 QEY  H45  H   HCR6  0   0.284   -5.8818   3.3212   0.7905
 QEY  H46  H   HCR6  0   0.281   -6.8488  -0.2486  -1.3972
 QEY  H47  H   HNH1  0   0.409   -4.6616  -1.7768  -1.7684
 QEY  H48  H   HNH1  0   0.420   -8.2340   1.4954  -1.4883
 QEY  H50  H   HNH1  0   0.398    1.9822  -2.5186  -0.1531
 QEY  H51  H   HCR6  0   0.260   -0.8106  -0.9426   3.4101
 QEY  H61  H   HCH2  0   0.245   -2.2818  -5.0612  -0.0344
 QEY  H62  H   HCH2  0   0.244   -2.2465  -3.4740   0.6765
 QEY  H63  H   HCH1  0   0.254   -4.2702  -3.9560  -1.5122
 QEY  H65  H   HCH3  0   0.235   -5.8829  -4.9578   0.1178
 QEY  H66  H   HCH3  0   0.236   -4.4899  -5.9975  -0.1670
 QEY  H64  H   HCH3  0   0.229   -4.5967  -5.0595   1.3217
 QEY  H67  H   HCR6  0   0.284    8.0089   3.3686   2.4501
 QEY  H68  H   HCR6  0   0.298    9.9376   3.0847   0.9301
 QEY  H69  H   HCR6  0   0.295    5.9796   1.9820   2.1548
 QEY  H70  H   HCR5  0   0.266    4.2350  -2.6599   0.1798
 QEY  H71  H   HNH2  0   0.401    4.8268   2.5297  -0.5477
 QEY  H72  H   HNH2  0   0.405    3.2086   2.0717  -0.7571
 QEY  N42  N   NH2   0  -0.844    4.0826   1.9026  -0.2846
 QEY  C19  C   C     0   0.750   -8.3442   3.2883  -0.5672
 QEY  F43  F   F     0  -0.274    7.7736  -0.0694  -1.4023

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 QEY  N41  C40  aromatic  1.304  0.020  1.304
 QEY  N41  N37  aromatic  1.360  0.020  1.360
 QEY  C40  C39  aromatic  1.415  0.020  1.415
 QEY  C14  N13  aromatic  1.328  0.020  1.328
 QEY  C14  C15  aromatic  1.386  0.020  1.386
 QEY  N13  C10  single    1.327  0.020  1.327
 QEY  C36  C31  aromatic  1.386  0.020  1.386
 QEY  C36  C35  aromatic  1.388  0.020  1.388
 QEY  C31  C32  aromatic  1.387  0.020  1.387
 QEY  N37  C35  single    1.406  0.020  1.406
 QEY  N37  C38  aromatic  1.352  0.020  1.352
 QEY  C15  C16  single    1.391  0.020  1.391
 QEY  C23  C24  single    1.534  0.020  1.534
 QEY  C23  C11  single    1.536  0.020  1.536
 QEY  C35  C34  aromatic  1.388  0.020  1.388
 QEY  N12  C11  single    1.443  0.020  1.443
 QEY  N12  C29  single    1.348  0.020  1.348
 QEY  C39  C29  single    1.457  0.020  1.457
 QEY  C39  C38  aromatic  1.395  0.020  1.395
 QEY  C10  C11  single    1.513  0.020  1.513
 QEY  C10  C17  aromatic  1.387  0.020  1.387
 QEY  C24  C25  single    1.528  0.020  1.528
 QEY  C32  C33  aromatic  1.386  0.020  1.386
 QEY  C29  O30  double    1.231  0.020  1.231
 QEY  C38  N42  single    1.351  0.020  1.351
 QEY  C34  C33  aromatic  1.384  0.020  1.384
 QEY  C34  F43  single    1.327  0.020  1.327
 QEY  C33  CL1  single    1.720  0.020  1.720
 QEY  C16  C17  aromatic  1.389  0.020  1.389
 QEY  C16  C3   aromatic  1.474  0.020  1.474
 QEY  O27  C18  double    1.218  0.020  1.218
 QEY  C28  C26  single    1.525  0.020  1.525
 QEY  C25  C26  single    1.545  0.020  1.545
 QEY  C18  C26  single    1.517  0.020  1.517
 QEY  C18  N8   single    1.357  0.020  1.357
 QEY  C3   C4   single    1.389  0.020  1.389
 QEY  C3   C2   aromatic  1.400  0.020  1.400
 QEY  C4   C5   aromatic  1.386  0.020  1.386
 QEY  N8   C2   single    1.412  0.020  1.412
 QEY  C2   C7   single    1.383  0.020  1.383
 QEY  C5   C6   aromatic  1.394  0.020  1.394
 QEY  C7   C6   aromatic  1.397  0.020  1.397
 QEY  C6   N9   single    1.393  0.020  1.393
 QEY  O20  C19  double    1.209  0.020  1.209
 QEY  N9   C19  single    1.360  0.020  1.360
 QEY  C19  O21  single    1.331  0.020  1.331
 QEY  O21  C22  single    1.426  0.020  1.426
 QEY  C17  H53  single    0.930  0.020  1.080
 QEY  C15  H52  single    0.930  0.020  1.080
 QEY  C22  H54  single    0.970  0.020  1.090
 QEY  C22  H55  single    0.970  0.020  1.090
 QEY  C22  H56  single    0.970  0.020  1.090
 QEY  C23  H57  single    0.970  0.020  1.090
 QEY  C23  H58  single    0.970  0.020  1.090
 QEY  C24  H59  single    0.970  0.020  1.090
 QEY  C24  H60  single    0.970  0.020  1.090
 QEY  C11  H49  single    0.970  0.020  1.090
 QEY  C4   H44  single    0.930  0.020  1.080
 QEY  C5   H45  single    0.930  0.020  1.080
 QEY  C7   H46  single    0.930  0.020  1.080
 QEY  N8   H47  single    0.860  0.020  1.020
 QEY  N9   H48  single    0.860  0.020  1.020
 QEY  N12  H50  single    0.860  0.020  1.020
 QEY  C14  H51  single    0.930  0.020  1.080
 QEY  C25  H61  single    0.970  0.020  1.090
 QEY  C25  H62  single    0.970  0.020  1.090
 QEY  C26  H63  single    0.970  0.020  1.090
 QEY  C28  H65  single    0.970  0.020  1.090
 QEY  C28  H66  single    0.970  0.020  1.090
 QEY  C28  H64  single    0.970  0.020  1.090
 QEY  C31  H67  single    0.930  0.020  1.080
 QEY  C32  H68  single    0.930  0.020  1.080
 QEY  C36  H69  single    0.930  0.020  1.080
 QEY  C40  H70  single    0.930  0.020  1.080
 QEY  N42  H71  single    0.890  0.020  1.040
 QEY  N42  H72  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QEY  O27  C18  C26  121.89  3.000
 QEY  C26  C18  N8   116.38  3.000
 QEY  O27  C18  N8   121.68  3.000
 QEY  H53  C17  C10  119.71  3.000
 QEY  H53  C17  C16  120.40  3.000
 QEY  C10  C17  C16  119.88  3.000
 QEY  C3   C16  C15  122.43  3.000
 QEY  C3   C16  C17  120.26  3.000
 QEY  C15  C16  C17  117.30  3.000
 QEY  H52  C15  C14  120.14  3.000
 QEY  H52  C15  C16  121.28  3.000
 QEY  C14  C15  C16  118.56  3.000
 QEY  H56  C22  H55  109.35  3.000
 QEY  H56  C22  H54  109.27  3.000
 QEY  H55  C22  H54  109.24  3.000
 QEY  H56  C22  O21  111.56  3.000
 QEY  H55  C22  O21  111.60  3.000
 QEY  H54  C22  O21  105.72  3.000
 QEY  H58  C23  H57  106.45  3.000
 QEY  H58  C23  C11  107.14  3.000
 QEY  H57  C23  C11  109.18  3.000
 QEY  H58  C23  C24  110.15  3.000
 QEY  H57  C23  C24  109.92  3.000
 QEY  C11  C23  C24  113.71  3.000
 QEY  H60  C24  H59  105.18  3.000
 QEY  H60  C24  C25  108.16  3.000
 QEY  H59  C24  C25  110.35  3.000
 QEY  H60  C24  C23  109.29  3.000
 QEY  H59  C24  C23  109.77  3.000
 QEY  C25  C24  C23  113.72  3.000
 QEY  H49  C11  N12  108.54  3.000
 QEY  H49  C11  C10  107.80  3.000
 QEY  N12  C11  C10  112.45  3.000
 QEY  H49  C11  C23  107.22  3.000
 QEY  C10  C11  C23  111.61  3.000
 QEY  N12  C11  C23  109.03  3.000
 QEY  F43  C34  C35  119.61  3.000
 QEY  F43  C34  C33  119.72  3.000
 QEY  C35  C34  C33  120.67  3.000
 QEY  C32  C33  CL1  121.13  3.000
 QEY  CL1  C33  C34  119.05  3.000
 QEY  C32  C33  C34  119.83  3.000
 QEY  N8   C2   C7   119.04  3.000
 QEY  C7   C2   C3   120.45  3.000
 QEY  N8   C2   C3   120.50  3.000
 QEY  C4   C3   C2   117.70  3.000
 QEY  C2   C3   C16  120.96  3.000
 QEY  C4   C3   C16  121.32  3.000
 QEY  H44  C4   C5   118.45  3.000
 QEY  H44  C4   C3   119.11  3.000
 QEY  C5   C4   C3   122.42  3.000
 QEY  H45  C5   C6   121.49  3.000
 QEY  H45  C5   C4   119.08  3.000
 QEY  C6   C5   C4   119.43  3.000
 QEY  N9   C6   C7   116.39  3.000
 QEY  N9   C6   C5   124.88  3.000
 QEY  C7   C6   C5   118.72  3.000
 QEY  H46  C7   C6   119.90  3.000
 QEY  H46  C7   C2   118.88  3.000
 QEY  C6   C7   C2   121.21  3.000
 QEY  H47  N8   C2   118.47  3.000
 QEY  H47  N8   C18  119.40  3.000
 QEY  C2   N8   C18  121.99  3.000
 QEY  H48  N9   C6   115.59  3.000
 QEY  H48  N9   C19  116.09  3.000
 QEY  C6   N9   C19  128.31  3.000
 QEY  N13  C10  C11  118.01  3.000
 QEY  C11  C10  C17  119.45  3.000
 QEY  N13  C10  C17  122.44  3.000
 QEY  H50  N12  C29  119.19  3.000
 QEY  H50  N12  C11  117.33  3.000
 QEY  C29  N12  C11  121.55  3.000
 QEY  C14  N13  C10  117.81  3.000
 QEY  H51  C14  N13  116.39  3.000
 QEY  H51  C14  C15  119.74  3.000
 QEY  N13  C14  C15  123.85  3.000
 QEY  C22  O21  C19  116.89  3.000
 QEY  H62  C25  H61  105.36  3.000
 QEY  H62  C25  C26  109.54  3.000
 QEY  H61  C25  C26  108.59  3.000
 QEY  H62  C25  C24  110.78  3.000
 QEY  H61  C25  C24  108.24  3.000
 QEY  C26  C25  C24  113.94  3.000
 QEY  H63  C26  C28  108.34  3.000
 QEY  H63  C26  C25  108.61  3.000
 QEY  C28  C26  C25  111.62  3.000
 QEY  H63  C26  C18  109.96  3.000
 QEY  C25  C26  C18  108.32  3.000
 QEY  C28  C26  C18  109.98  3.000
 QEY  H64  C28  H66  107.94  3.000
 QEY  H64  C28  H65  108.06  3.000
 QEY  H66  C28  H65  107.76  3.000
 QEY  H64  C28  C26  111.34  3.000
 QEY  H66  C28  C26  109.85  3.000
 QEY  H65  C28  C26  111.74  3.000
 QEY  C39  C29  O30  121.51  3.000
 QEY  O30  C29  N12  121.63  3.000
 QEY  C39  C29  N12  116.84  3.000
 QEY  H67  C31  C36  119.91  3.000
 QEY  H67  C31  C32  119.62  3.000
 QEY  C36  C31  C32  120.47  3.000
 QEY  H68  C32  C31  120.66  3.000
 QEY  H68  C32  C33  119.67  3.000
 QEY  C31  C32  C33  119.68  3.000
 QEY  N37  C35  C36  121.18  3.000
 QEY  N37  C35  C34  119.38  3.000
 QEY  C36  C35  C34  119.44  3.000
 QEY  H69  C36  C35  119.49  3.000
 QEY  H69  C36  C31  120.60  3.000
 QEY  C35  C36  C31  119.92  3.000
 QEY  N41  N37  C38  112.76  3.000
 QEY  C38  N37  C35  126.76  3.000
 QEY  N41  N37  C35  120.47  3.000
 QEY  N42  C38  C39  130.87  3.000
 QEY  N42  C38  N37  123.16  3.000
 QEY  C39  C38  N37  105.91  3.000
 QEY  C40  C39  C38  104.05  3.000
 QEY  C38  C39  C29  124.57  3.000
 QEY  C40  C39  C29  131.35  3.000
 QEY  H70  C40  N41  119.35  3.000
 QEY  H70  C40  C39  128.14  3.000
 QEY  N41  C40  C39  112.51  3.000
 QEY  C40  N41  N37  104.76  3.000
 QEY  H72  N42  H71  114.42  3.000
 QEY  H72  N42  C38  114.41  3.000
 QEY  H71  N42  C38  118.08  3.000
 QEY  O21  C19  O20  124.33  3.000
 QEY  O21  C19  N9   109.40  3.000
 QEY  O20  C19  N9   126.27  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 QEY  CONST_01  C14  N13  C10  C17     0.00   0.0  0
 QEY  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 QEY  CONST_05  N13  C14  C15  C16     0.00   0.0  0
 QEY  CONST_06  N13  C10  C17  C16     0.00   0.0  0
 QEY  CONST_07  C5   C4   C3   C16   180.00   0.0  0
 QEY  CONST_08  C7   C2   C3   C16   180.00   0.0  0
 QEY  CONST_09  C10  N13  C14  C15     0.00   0.0  0
 QEY  CONST_10  C10  C17  C16  C15     0.00   0.0  0
 QEY  CONST_13  C31  C36  C35  C34     0.00   0.0  0
 QEY  CONST_16  C31  C32  C33  C34     0.00   0.0  0
 QEY  CONST_17  C36  C31  C32  C33     0.00   0.0  0
 QEY  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 QEY  CONST_19  N37  C35  C34  C33   180.00   0.0  0
 QEY  CONST_20  C5   C4   C3   C2      0.00   0.0  0
 QEY  CONST_21  C5   C6   C7   C2      0.00   0.0  0
 QEY  CONST_22  C14  C15  C16  C3    180.00   0.0  0
 QEY  CONST_23  C10  C17  C16  C3    180.00   0.0  0
 QEY  CONST_24  C6   C5   C4   C3      0.00   0.0  0
 QEY  CONST_25  C6   C7   C2   C3      0.00   0.0  0
 QEY  CONST_26  C7   C2   C3   C4      0.00   0.0  0
 QEY  CONST_27  C7   C6   C5   C4      0.00   0.0  0
 QEY  CONST_28  N37  C35  C36  C31   180.00   0.0  0
 QEY  CONST_29  C35  C36  C31  C32     0.00   0.0  0
 QEY  CONST_30  C35  C34  C33  C32     0.00   0.0  0
 QEY  CONST_31  C40  N41  N37  C35   180.00   0.0  0
 QEY  CONST_32  C39  C38  N37  C35   180.00   0.0  0
 QEY  CONST_35  C39  C40  N41  N37     0.00   0.0  0
 QEY  CONST_36  C40  C39  C38  N37     0.00   0.0  0
 QEY  CONST_37  C40  N41  N37  C38     0.00   0.0  0
 QEY  CONST_38  N41  C40  C39  C38     0.00   0.0  0
 QEY  CONST_39  N41  N37  C38  C39     0.00   0.0  0
 QEY  CONST_40  C26  C18  N8   C2    180.00   0.0  0
 QEY  CONST_43  C31  C32  C33  CL1   180.00   0.0  0
 QEY  CONST_44  C35  C34  C33  CL1   180.00   0.0  0
 QEY  CONST_45  N9   C6   C7   C2    180.00   0.0  0
 QEY  CONST_46  N9   C6   C5   C4    180.00   0.0  0
 QEY  CONST_47  N41  C40  C39  C29   180.00   0.0  0
 QEY  CONST_48  N37  C38  C39  C29   180.00   0.0  0
 QEY  CONST_49  F43  C34  C33  C32   180.00   0.0  0
 QEY  CONST_50  N42  C38  N37  C35     0.00   0.0  0
 QEY  CONST_51  F43  C34  C35  C36   180.00   0.0  0
 QEY  CONST_52  F43  C34  C35  N37     0.00   0.0  0
 QEY  CONST_53  N42  C38  C39  C40   180.00   0.0  0
 QEY  CONST_54  N42  C38  N37  N41   180.00   0.0  0
 QEY  CONST_55  O27  C18  N8   C2      0.00   0.0  0
 QEY  CONST_56  H52  C15  C16  C17   180.00   0.0  0
 QEY  CONST_57  H51  C14  C15  C16   180.00   0.0  0
 QEY  CONST_58  H44  C4   C3   C16     0.00   0.0  0
 QEY  CONST_59  H53  C17  C16  C15   180.00   0.0  0
 QEY  CONST_60  H69  C36  C35  C34   180.00   0.0  0
 QEY  CONST_61  H68  C32  C33  C34   180.00   0.0  0
 QEY  CONST_62  H67  C31  C32  C33   180.00   0.0  0
 QEY  CONST_63  H45  C5   C4   C3    180.00   0.0  0
 QEY  CONST_64  H46  C7   C2   C3    180.00   0.0  0
 QEY  CONST_65  H70  C40  N41  N37   180.00   0.0  0
 QEY  CONST_66  H47  N8   C18  C26     0.00   0.0  0
 QEY  CONST_67  C39  C29  N12  C11   180.00   0.0  0
 QEY  CONST_68  C5   C6   N9   C19     0.00   0.0  0
 QEY  CONST_69  C7   C6   N9   C19   180.00   0.0  0
 QEY  CONST_70  H48  N9   C6   C5    180.00   0.0  0
 QEY  CONST_72  H72  N42  C38  N37   180.00   0.0  0
 QEY  CONST_73  O30  C29  N12  C11     0.00   0.0  0
 QEY  CONST_74  O20  C19  N9   C6      0.00   0.0  0
 QEY  CONST_75  O21  C19  N9   C6    180.00   0.0  0
 QEY  CONST_76  H50  N12  C29  C39     0.00   0.0  0
 QEY  Var_01    C26  C25  C24  C23   165.08  30.0  1
 QEY  Var_02    C25  C24  C23  C11  -100.65  30.0  1
 QEY  Var_03    C40  C39  C29  N12     4.01  30.0  2
 QEY  Var_04    H54  C22  O21  C19  -179.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QEY  chir_01  C11  C23  N12  C10  positiv
 QEY  chir_02  C26  C18  C25  C28  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 QEY  plan-1  C16  0.020
 QEY  plan-1  C2   0.020
 QEY  plan-1  C3   0.020
 QEY  plan-1  C4   0.020
 QEY  plan-1  C5   0.020
 QEY  plan-1  C6   0.020
 QEY  plan-1  C7   0.020
 QEY  plan-1  N8   0.020
 QEY  plan-1  N9   0.020
 QEY  plan-1  H44  0.020
 QEY  plan-1  H45  0.020
 QEY  plan-1  H46  0.020
 QEY  plan-2  N9   0.020
 QEY  plan-2  O20  0.020
 QEY  plan-2  O21  0.020
 QEY  plan-2  C19  0.020
 QEY  plan-3  C17  0.020
 QEY  plan-3  C16  0.020
 QEY  plan-3  C15  0.020
 QEY  plan-3  C11  0.020
 QEY  plan-3  C3   0.020
 QEY  plan-3  C10  0.020
 QEY  plan-3  N13  0.020
 QEY  plan-3  C14  0.020
 QEY  plan-3  H53  0.020
 QEY  plan-3  H52  0.020
 QEY  plan-3  H51  0.020
 QEY  plan-4  C29  0.020
 QEY  plan-4  C35  0.020
 QEY  plan-4  N37  0.020
 QEY  plan-4  C38  0.020
 QEY  plan-4  C39  0.020
 QEY  plan-4  C40  0.020
 QEY  plan-4  N41  0.020
 QEY  plan-4  H70  0.020
 QEY  plan-4  N42  0.020
 QEY  plan-5  C34  0.020
 QEY  plan-5  C33  0.020
 QEY  plan-5  CL1  0.020
 QEY  plan-5  C31  0.020
 QEY  plan-5  C32  0.020
 QEY  plan-5  C35  0.020
 QEY  plan-5  C36  0.020
 QEY  plan-5  N37  0.020
 QEY  plan-5  H67  0.020
 QEY  plan-5  H68  0.020
 QEY  plan-5  H69  0.020
 QEY  plan-5  F43  0.020
 QEY  plan-6  C18  0.020
 QEY  plan-6  C2   0.020
 QEY  plan-6  N8   0.020
 QEY  plan-6  C26  0.020
 QEY  plan-6  O27  0.020
 QEY  plan-6  H47  0.020
 QEY  plan-7  C11  0.020
 QEY  plan-7  N12  0.020
 QEY  plan-7  C29  0.020
 QEY  plan-7  O30  0.020
 QEY  plan-7  C39  0.020
 QEY  plan-7  H50  0.020
 QEY  plan-8  C6   0.020
 QEY  plan-8  N9   0.020
 QEY  plan-8  H48  0.020
 QEY  plan-8  C19  0.020
 QEY  plan-9  C38  0.020
 QEY  plan-9  H71  0.020
 QEY  plan-9  H72  0.020
 QEY  plan-9  N42  0.020

